2-bromo-1-(5-methylcyclononyl)ethanone

C12H21BrO — CID 91064244

IUPAC2-bromo-1-(5-methylcyclononyl)ethanone
SMILESCC1CCCCC(C(=O)CBr)CCC1
InChIInChI=1S/C12H21BrO/c1-10-5-2-3-7-11(8-4-6-10)12(14)9-13/h10-11H,2-9H2,1H3
InChIKeyKKJUODUGJZWUPT-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.95
Rot. Bonds2

About 2-bromo-1-(5-methylcyclononyl)ethanone

2-bromo-1-(5-methylcyclononyl)ethanone (PubChem CID 91064244) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-bromo-1-(5-methylcyclononyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(5-methylcyclononyl)ethanone
PubChem CID91064244
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name2-bromo-1-(5-methylcyclononyl)ethanone
SMILESCC1CCCCC(C(=O)CBr)CCC1
InChIInChI=1S/C12H21BrO/c1-10-5-2-3-7-11(8-4-6-10)12(14)9-13/h10-11H,2-9H2,1H3
InChIKeyKKJUODUGJZWUPT-UHFFFAOYSA-N
XLogP3.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
2-bromo-1-(4-ethylcyclohexyl)ethanone
CID 130606092
2-bromo-1-[(1R,2R)-2-methylcyclohexyl]ethanone
CID 93494508
methylcyclobutane;tetrakis(methylcyclopentane)
CID 160836928
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225
1-(1-acetylpiperidin-4-yl)-2-bromoethanone
CID 77230326
2-cyclopentyl-1-(4-methylcyclohexyl)ethanone
CID 62621954
1-cyclohexyl-2-(3-methylcyclohexyl)oxyethanone
CID 104751838
ethane;methylcyclopentane;propane
CID 142080084
2-bromo-1-(oxan-3-yl)ethanone
CID 75356444
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
ethane;methylcyclohexane;methylcyclopentane
CID 159395989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(5-methylcyclononyl)ethanone?
The IUPAC name of 2-bromo-1-(5-methylcyclononyl)ethanone (CID 91064244) is 2-bromo-1-(5-methylcyclononyl)ethanone.
What is the SMILES notation for 2-bromo-1-(5-methylcyclononyl)ethanone?
The canonical SMILES for 2-bromo-1-(5-methylcyclononyl)ethanone is CC1CCCCC(C(=O)CBr)CCC1.
What is the InChIKey of 2-bromo-1-(5-methylcyclononyl)ethanone?
The InChIKey is KKJUODUGJZWUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-10-5-2-3-7-11(8-4-6-10)12(14)9-13/h10-11H,2-9H2,1H3.
What are the key properties of 2-bromo-1-(5-methylcyclononyl)ethanone?
2-bromo-1-(5-methylcyclononyl)ethanone has a molecular weight of 261.20 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(5-methylcyclononyl)ethanone is sourced from PubChem (CID 91064244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).